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Two novel semiconducting B2 CO monolayers with high carrier mobilities
Feng Li1, Weibo Han1, Zhi Cao1
1New Energy Technology Engineering Laboratory of Jiangsu Provence & School of Science, Nanjing University of Posts and Telecommunications (NUPT), Nanjing, China.
Journal of Computational Chemistry
|August 24, 2021
Summary
Researchers discovered new, stable two-dimensional (2D) boron-carbon-oxygen (B-C-O) materials. These novel 2D B-C-O structures exhibit excellent mechanical strength, semiconductor properties, and high electron mobility, paving the way for advanced electronic applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Two-dimensional (2D) materials are crucial for next-generation electronics.
- Graphene-based structures offer unique properties but often lack tunable band gaps.
- Boron-carbon-oxygen (B-C-O) monolayers represent a promising avenue for novel 2D material design.
Purpose of the Study:
- To theoretically propose and identify the most energetically stable configurations of 2D B-C-O materials.
- To investigate the electronic, mechanical, and optical properties of these novel structures.
- To explore the potential applications of 2D B-C-O in semiconductor devices and photodetectors.
Main Methods:
- First-principles calculations to determine structural stability and electronic properties.
- Particle Swarm Optimization (PSO) for identifying the lowest energy configurations.
- Phonon dispersion and molecular dynamics simulations for kinetic and thermodynamic stability analysis.
- Analysis of chemical bonding and mechanical strength.
Main Results:
- Two new, energetically favorable 2D B-C-O structures (C3v - and C2v -B2 CO) were identified, surpassing previously reported configurations in stability.
- The C3v -B2 CO monolayer exhibits exceptional mechanical strength (~366 J/m²) comparable to graphene.
- This material functions as a semiconductor with a 2.57 eV bandgap and high electron mobility (~150 cm²/Vs).
- High kinetic and thermodynamic stability were confirmed through advanced simulations.
- Strong light absorption in the 400-550 nm range was observed, similar to crystalline silicon.
Conclusions:
- The novel 2D C3v -B2 CO material demonstrates superior stability and desirable electronic and mechanical properties.
- Its characteristics make it a highly promising candidate for applications in advanced semiconductor devices and photodetectors.
- This research expands the landscape of tunable 2D materials for future technological innovations.
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